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CAS Num: 000061-90-5

SMILES : O=C(O)C(N)CC(C)C

CHEM : L-Leucine

MOL FOR: C6 H13 N1 O2

MOL WT : 131.18

------------------------------ EPI SUMMARY (v4.00) --------------------------

Physical Property Inputs:

Water Solubility (mg/L): ------

Vapor Pressure (mm Hg) : ------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = -1.59

Log Kow (Exper. database match) = -1.52

Exper. Ref: HANSCH,C ET AL. (1995)

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):

Boiling Pt (deg C): 408.10 (Adapted Stein & Brown method)

Melting Pt (deg C): 262.22 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5.52E-009 (Modified Grain method)

VP (Pa, 25 deg C) : 7.35E-007 (Modified Grain method)

MP (exp database): 293 deg C

Subcooled liquid VP: 5.28E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.000704 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 1.538e+004

log Kow used: -1.52 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 2.15e+004 mg/L (25 deg C)

Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

Water Sol (Exper. database match) = 1.18e+004 mg/L (25 deg C)

Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 26857 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Aliphatic Amines-acid

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 3.49E-009 atm-m3/mole (3.54E-004 Pa-m3/mole)

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 6.195E-014 atm-m3/mole (6.277E-009 Pa-m3/mole)

VP: 5.52E-009 mm Hg (source: MPBPVP)

WS: 1.54E+004 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: -1.52 (exp database)

Log Kaw used: -6.846 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.326

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9116

Biowin2 (Non-Linear Model) : 0.9478

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2983 (days-weeks )

Biowin4 (Primary Survey Model) : 4.0873 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4852

Biowin6 (MITI Non-Linear Model): 0.4645

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7353

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 0.000704 Pa (5.28E-006 mm Hg)

Log Koa (Koawin est ): 5.326

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 0.00426

Octanol/air (Koa) model: 5.2E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.133

Mackay model : 0.254

Octanol/air (Koa) model: 4.16E-006

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 42.2976 E-12 cm3/molecule-sec

Half-Life = 0.253 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.034 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.194 (Junge-Pankow, Mackay avg)

4.16E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 7.353 L/kg (MCI method)

Log Koc: 0.866 (MCI method)

Koc : 0.1964 L/kg (Kow method)

Log Koc: -0.707 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Rate constants can NOT be estimated for this structure!

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.4216 days (HL = 0.03788 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8949)

Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.8949)

log Kow used: -1.52 (expkow database)

Volatilization from Water:

Henry LC: 3.49E-009 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.921E+005 hours (8006 days)

Half-Life from Model Lake : 2.096E+006 hours (8.734E+004 days)

Removal In Wastewater Treatment:

Total removal: 1.85 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.75 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.166 6.07 1000

Water 30.6 208 1000

Soil 69.1 416 1000

Sediment 0.0615 1.87e+003 0

Persistence Time: 373 hr

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